4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

C149H171F3N18O17 — CID 159114633

IUPAC4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccnc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCCC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C)(C)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H34N4O3.C30H36N4O4.C30H37N3O3.C29H32F3N3O3.C28H32N4O4/c1-22-7-12-29(31(37)34-22)36-20-28-27(32(36)38)5-2-6-30(28)39-21-24-10-8-23(9-11-24)19-35-16-13-25(14-17-35)26-4-3-15-33-18-26;1-3-4-14-33-16-15-32(19-28(33)35)17-22-9-11-23(12-10-22)20-38-27-7-5-6-24-25(27)18-34(30(24)37)26-13-8-21(2)31-29(26)36;1-21-12-13-30(4,28(35)31-21)33-19-25-24(27(33)34)6-5-7-26(25)36-20-23-10-8-22(9-11-23)18-32-16-14-29(2,3)15-17-32;1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32;1-3-31-14-13-30(17-26(31)33)15-20-8-10-21(11-9-20)18-36-25-6-4-5-22-23(25)16-32(28(22)35)24-12-7-19(2)29-27(24)34/h2-6,8-11,15,18,25,29H,1,7,12-14,16-17,19-21H2,(H,34,37);5-7,9-12,26H,2-4,8,13-20H2,1H3,(H,31,36);5-11H,1,12-20H2,2-4H3,(H,31,35);3-9,22H,1,10-18H2,2H3,(H,33,37);4-6,8-11,24H,2-3,7,12-18H2,1H3,(H,29,34)/t;;30-;28-;/m..00./s1
InChIKeyKEXSKNZSAIXNIN-HHNKUQINSA-N
MW2543.11 g/mol
LogP21.13
Rot. Bonds35

About 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 159114633) has the molecular formula C149H171F3N18O17 and a molecular weight of 2543.11 g/mol. Its IUPAC name is 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID159114633
Molecular FormulaC149H171F3N18O17
Molecular Weight2543.11 g/mol
Exact Mass2541.30
IUPAC Name4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccnc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCCC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C)(C)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H34N4O3.C30H36N4O4.C30H37N3O3.C29H32F3N3O3.C28H32N4O4/c1-22-7-12-29(31(37)34-22)36-20-28-27(32(36)38)5-2-6-30(28)39-21-24-10-8-23(9-11-24)19-35-16-13-25(14-17-35)26-4-3-15-33-18-26;1-3-4-14-33-16-15-32(19-28(33)35)17-22-9-11-23(12-10-22)20-38-27-7-5-6-24-25(27)18-34(30(24)37)26-13-8-21(2)31-29(26)36;1-21-12-13-30(4,28(35)31-21)33-19-25-24(27(33)34)6-5-7-26(25)36-20-23-10-8-22(9-11-23)18-32-16-14-29(2,3)15-17-32;1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32;1-3-31-14-13-30(17-26(31)33)15-20-8-10-21(11-9-20)18-36-25-6-4-5-22-23(25)16-32(28(22)35)24-12-7-19(2)29-27(24)34/h2-6,8-11,15,18,25,29H,1,7,12-14,16-17,19-21H2,(H,34,37);5-7,9-12,26H,2-4,8,13-20H2,1H3,(H,31,36);5-11H,1,12-20H2,2-4H3,(H,31,35);3-9,22H,1,10-18H2,2H3,(H,33,37);4-6,8-11,24H,2-3,7,12-18H2,1H3,(H,29,34)/t;;30-;28-;/m..00./s1
InChIKeyKEXSKNZSAIXNIN-HHNKUQINSA-N
XLogP21.13
TPSA362.91 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002543.11
LogP ≤ 521.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[3-oxo-7-[[4-[[7-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146492085
(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158109652
CID 158128135
CID 158128135
(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158200437
4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride
CID 158249133
(4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride
CID 158343907
(7S)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158611555
4-[7-[[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione;3-[3-oxo-7-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158743095
[(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 159026165
CID 159189311
CID 159189311
4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159512572
4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159627900

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 159114633) is 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccnc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCCC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C)(C)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is KEXSKNZSAIXNIN-HHNKUQINSA-N. The full InChI is InChI=1S/C32H34N4O3.C30H36N4O4.C30H37N3O3.C29H32F3N3O3.C28H32N4O4/c1-22-7-12-29(31(37)34-22)36-20-28-27(32(36)38)5-2-6-30(28)39-21-24-10-8-23(9-11-24)19-35-16-13-25(14-17-35)26-4-3-15-33-18-26;1-3-4-14-33-16-15-32(19-28(33)35)17-22-9-11-23(12-10-22)20-38-27-7-5-6-24-25(27)18-34(30(24)37)26-13-8-21(2)31-29(26)36;1-21-12-13-30(4,28(35)31-21)33-19-25-24(27(33)34)6-5-7-26(25)36-20-23-10-8-22(9-11-23)18-32-16-14-29(2,3)15-17-32;1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32;1-3-31-14-13-30(17-26(31)33)15-20-8-10-21(11-9-20)18-36-25-6-4-5-22-23(25)16-32(28(22)35)24-12-7-19(2)29-27(24)34/h2-6,8-11,15,18,25,29H,1,7,12-14,16-17,19-21H2,(H,34,37);5-7,9-12,26H,2-4,8,13-20H2,1H3,(H,31,36);5-11H,1,12-20H2,2-4H3,(H,31,35);3-9,22H,1,10-18H2,2H3,(H,33,37);4-6,8-11,24H,2-3,7,12-18H2,1H3,(H,29,34)/t;;30-;28-;/m..00./s1.
What are the key properties of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 2543.11 g/mol, XLogP of 21.13, 35 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 159114633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).